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CHEMDIV-ZINC06797643

 MMsINC code: MMs01026113
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1c(cccc1OC)CNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C23H24N4O4/c1-30-19-10-3-7-16(21(19)31-2)15-25-20(28)11-6-14-27-22-17(8-4-12-24-22)26-13-5-9-18(26)23(27)29/h3-5,7-10,12-13H,6,11,14-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -3.09543  SlogP: 3.2127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254234  Sterimol/B1: 3.09081  Sterimol/B2: 4.0959  Sterimol/B3: 4.25857
  Sterimol/B4: 6.38217  Sterimol/L: 20.9782 
 
 Surface and Volume Properties
  Accessible surface: 709.026  Positive charged surface: 477.933  Negative charged surface: 231.094  Volume: 400
  Hydrophobic surface: 583.758  Hydrophilic surface: 125.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.